1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid

C11H10BrFN2O3 — CID 113364175

IUPAC1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1)NC1(C(=O)O)CC1
InChIInChI=1S/C11H10BrFN2O3/c12-7-5-6(1-2-8(7)13)14-10(18)15-11(3-4-11)9(16)17/h1-2,5H,3-4H2,(H,16,17)(H2,14,15,18)
InChIKeyBLASKXONFWQURW-UHFFFAOYSA-N
MW317.11 g/mol
LogP2.33
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid

1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 113364175) has the molecular formula C11H10BrFN2O3 and a molecular weight of 317.11 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID113364175
Molecular FormulaC11H10BrFN2O3
Molecular Weight317.11 g/mol
Exact Mass315.99
IUPAC Name1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1)NC1(C(=O)O)CC1
InChIInChI=1S/C11H10BrFN2O3/c12-7-5-6(1-2-8(7)13)14-10(18)15-11(3-4-11)9(16)17/h1-2,5H,3-4H2,(H,16,17)(H2,14,15,18)
InChIKeyBLASKXONFWQURW-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854347
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107576432
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
N-(3-bromo-4-fluorophenyl)-1-phenylcyclopropane-1-carboxamide
CID 115661448

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (CID 113364175) is 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(F)c(Br)c1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is BLASKXONFWQURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O3/c12-7-5-6(1-2-8(7)13)14-10(18)15-11(3-4-11)9(16)17/h1-2,5H,3-4H2,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 317.11 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).